09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
cfaa3be898
reduce screen output precision
2020-07-04 08:26:00 -04:00
7de4655e69
simplify output in KSPACE package
2020-06-29 08:17:27 -04:00
b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
9090fd0255
propagate the kspace change to a the first few kspace styles
2018-10-18 16:31:17 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
6c058fb56c
avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
2018-01-05 20:14:25 -05:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
4e8c2824e3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13135 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-19 23:38:45 +00:00
1eb5be1591
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 22:14:11 +00:00
f350cc4ec7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-20 21:17:46 +00:00
166a9c5bc7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-07 23:03:23 +00:00
c0fbdbefaa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11756 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-09 16:50:23 +00:00
2bcf10827c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11588 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-06 15:28:27 +00:00
f1e2227ed1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11584 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-04 16:45:44 +00:00
a4d29d41dd
Added kmax/ewald keyword
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-10-16 22:19:54 +00:00
3356e53476
Eliminated kmax=0 for triclinic
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-09-27 19:37:28 +00:00
9af873dddb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10599 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-19 19:25:37 +00:00
f37ae6cb74
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 19:06:37 +00:00
07b41bfb6e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9848 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 21:12:15 +00:00
7018102f9f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 21:08:55 +00:00
bfdbe3ab87
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9846 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 20:48:19 +00:00
f2d187716c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9221 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-01-03 21:34:55 +00:00
9f8c6721d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8866 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 20:11:55 +00:00
eeeb01316d
Changing variable name so that it isn't overloaded.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8478 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-07-05 21:57:29 +00:00
4a0601f875
Adding in a new slab option for Jeremy Templeton. Invoked by "kspace_modify slab nozforce", which run slab mode with no long-range z forces.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8464 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-07-03 17:21:56 +00:00
56ca4db42c
Improved rms force error estimate for coulomb tables. Now takes into consideration charge density, cutoff, number of atoms, etc.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-07-03 15:47:48 +00:00
71f4cdf3f1
Adding a method for estimating coulomb table precision and factoring that into overall kspace precision estimate.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8453 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-29 22:49:51 +00:00
4323d1522a
Making initial estimate for g_ewald more robust and better documented.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-29 22:25:31 +00:00
3d3dd0d50b
Bug fix to prevent segfault when deallocate_groups is called even though groups have not been allocated.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8411 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-27 17:31:24 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
365218d56f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8153 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-23 14:43:28 +00:00
9eeb694432
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8094 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-18 22:03:32 +00:00
88039f3e08
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7967 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-21 22:30:10 +00:00
6c836ed0e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7924 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-07 15:51:43 +00:00
c6dae6c514
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7872 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-01 16:13:41 +00:00
